SID24269559

ID: ALA2362852

PubChem CID: 15989168

Max Phase: Preclinical

Molecular Formula: C36H33N5O3

Molecular Weight: 583.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C36H33N5O3/c37-22-29-10-4-5-11-30(29)25-40-33-13-7-6-12-32(33)35(43)41(36(40)44)24-27-14-16-28(17-15-27)34(42)38-31-18-20-39(21-19-31)23-26-8-2-1-3-9-26/h1-17,31H,18-21,23-25H2,(H,38,42)

Standard InChI Key:  GLJIJOOFMUBRGR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2362852

   N-(1-Benzylpiperidin-4-YL)-4-({1-[(2-cyanophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL}methyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 583.69

Molecular Weight (Monoisotopic): 583.2583

AlogP: 4.53

#Rotatable Bonds: 8

Polar Surface Area: 100.13

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 4.97

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays